Calculations of magnetic shielding for the tin nucleus in a series of tetra-organotin compounds using density functional theory

P  Avalle; R K  Harris; P B  Karadakov; P J  Wilson

doi:10.1039/b208435j

Calculations of magnetic shielding for the tin nucleus in a series of tetra-organotin compounds using density functional theory

P Avalle, R K Harris, P B Karadakov, P J Wilson

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Density functional theory calculations have been carried out for the isotropic shielding of the tin nucleus in the reference compound tetramethyltin, using a variety of approaches involving geometry variations, different functionals and different basis sets (both on the tin and on the ligands), though without relativity effects. The calculations were then extended to a series of tetra-organotin compounds. The effects of varying ligand chain-length, substitution at the alpha and beta positions, and bond order for compounds of the type Me3SnR were investigated. Variations of shielding with ligand R in symmetrical compounds of the type SnR4 were also studied. Results are compared to experimental data. The TZV basis for tin, combined with the 6-311G family of sets for the ligands and the B3LYP functional, were found to be the optimum choices.

Original language	English
Pages (from-to)	5925-5932
Number of pages	8
Journal	Physical Chemistry Chemical Physics
Volume	4
Issue number	24
DOIs	https://doi.org/10.1039/b208435j
Publication status	Published - 2002

Keywords

NMR CHEMICAL-SHIFTS
MOLECULAR-ORBITAL METHODS
EFFECTIVE CORE POTENTIALS
APPROXIMATE COULOMB POTENTIALS
AB-INITIO CALCULATIONS
AUXILIARY BASIS-SETS
TRANSITION-METALS
ROW ATOMS
ELEMENTS
COMPLEXES

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10.1039/b208435j

Cite this

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title = "Calculations of magnetic shielding for the tin nucleus in a series of tetra-organotin compounds using density functional theory",

abstract = "Density functional theory calculations have been carried out for the isotropic shielding of the tin nucleus in the reference compound tetramethyltin, using a variety of approaches involving geometry variations, different functionals and different basis sets (both on the tin and on the ligands), though without relativity effects. The calculations were then extended to a series of tetra-organotin compounds. The effects of varying ligand chain-length, substitution at the alpha and beta positions, and bond order for compounds of the type Me3SnR were investigated. Variations of shielding with ligand R in symmetrical compounds of the type SnR4 were also studied. Results are compared to experimental data. The TZV basis for tin, combined with the 6-311G family of sets for the ligands and the B3LYP functional, were found to be the optimum choices.",

keywords = "NMR CHEMICAL-SHIFTS, MOLECULAR-ORBITAL METHODS, EFFECTIVE CORE POTENTIALS, APPROXIMATE COULOMB POTENTIALS, AB-INITIO CALCULATIONS, AUXILIARY BASIS-SETS, TRANSITION-METALS, ROW ATOMS, ELEMENTS, COMPLEXES",

author = "P Avalle and Harris, {R K} and Karadakov, {P B} and Wilson, {P J}",

year = "2002",

doi = "10.1039/b208435j",

language = "English",

volume = "4",

pages = "5925--5932",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "The Royal Society of Chemistry",

number = "24",

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TY - JOUR

T1 - Calculations of magnetic shielding for the tin nucleus in a series of tetra-organotin compounds using density functional theory

AU - Avalle, P

AU - Harris, R K

AU - Karadakov, P B

AU - Wilson, P J

PY - 2002

Y1 - 2002

N2 - Density functional theory calculations have been carried out for the isotropic shielding of the tin nucleus in the reference compound tetramethyltin, using a variety of approaches involving geometry variations, different functionals and different basis sets (both on the tin and on the ligands), though without relativity effects. The calculations were then extended to a series of tetra-organotin compounds. The effects of varying ligand chain-length, substitution at the alpha and beta positions, and bond order for compounds of the type Me3SnR were investigated. Variations of shielding with ligand R in symmetrical compounds of the type SnR4 were also studied. Results are compared to experimental data. The TZV basis for tin, combined with the 6-311G family of sets for the ligands and the B3LYP functional, were found to be the optimum choices.

AB - Density functional theory calculations have been carried out for the isotropic shielding of the tin nucleus in the reference compound tetramethyltin, using a variety of approaches involving geometry variations, different functionals and different basis sets (both on the tin and on the ligands), though without relativity effects. The calculations were then extended to a series of tetra-organotin compounds. The effects of varying ligand chain-length, substitution at the alpha and beta positions, and bond order for compounds of the type Me3SnR were investigated. Variations of shielding with ligand R in symmetrical compounds of the type SnR4 were also studied. Results are compared to experimental data. The TZV basis for tin, combined with the 6-311G family of sets for the ligands and the B3LYP functional, were found to be the optimum choices.

KW - NMR CHEMICAL-SHIFTS

KW - MOLECULAR-ORBITAL METHODS

KW - EFFECTIVE CORE POTENTIALS

KW - APPROXIMATE COULOMB POTENTIALS

KW - AB-INITIO CALCULATIONS

KW - AUXILIARY BASIS-SETS

KW - TRANSITION-METALS

KW - ROW ATOMS

KW - ELEMENTS

KW - COMPLEXES

U2 - 10.1039/b208435j

DO - 10.1039/b208435j

M3 - Article

SN - 1463-9076

VL - 4

SP - 5925

EP - 5932

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 24

ER -